ergo
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#include <stdio.h>
#include <vector>
#include <algorithm>
#include "realtype.h"
#include "matrix_typedefs.h"
#include "basisinfo.h"
#include "sparse_pattern.h"
Go to the source code of this file.
Classes | |
class | SparseMatrix |
Sparse matrix structure optimized for XC data access pattern. More... | |
class | SparseMatrix::Exception |
Functions | |
void | getrho_blocked_lda (int nbast, const Dft::SparseMatrix &dmat, const ergo_real *gao, const int *nblocks, const int(*iblocks)[2], int ldaib, ergo_real *tmp, int nvclen, ergo_real *rho) |
void | getrho_blocked_gga (int nbast, const Dft::SparseMatrix &dmat, const ergo_real *gao, const int *nblocks, const int(*iblocks)[2], int ldaib, ergo_real *tmp, int nvclen, ergo_real *rho, ergo_real(*grad)[3]) |
Declares a sparse matrix optimized for the XC code. The object provides methods for fast preallocation of the matrix elements, and some matrix elements iterators as needed for the numerical matrix element integration schemes.
void getrho_blocked_gga | ( | int | nbast, |
const Dft::SparseMatrix & | dmat, | ||
const ergo_real * | gao, | ||
const int * | nblocks, | ||
const int(*) | iblocks[2], | ||
int | ldaib, | ||
ergo_real * | tmp, | ||
int | nvclen, | ||
ergo_real * | rho, | ||
ergo_real(*) | grad[3] | ||
) |
References zeroorbs().
void getrho_blocked_lda | ( | int | nbast, |
const Dft::SparseMatrix & | dmat, | ||
const ergo_real * | gao, | ||
const int * | nblocks, | ||
const int(*) | iblocks[2], | ||
int | ldaib, | ||
ergo_real * | tmp, | ||
int | nvclen, | ||
ergo_real * | rho | ||
) |
References zeroorbs().